[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C22H25F3N4O4S — CID 155860538

About [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860538) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155860538
• Molecular Formula: C22H25F3N4O4S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.15
• IUPAC Name: [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(COC2CSC3(C2)CN(C(=O)c2n[nH]c4c2CCC4)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O2S.C2HF3O2/c1-13-4-2-5-14(21-13)9-26-15-8-20(27-10-15)11-24(12-20)19(25)18-16-6-3-7-17(16)22-23-18;3-2(4,5)1(6)7/h2,4-5,15H,3,6-12H2,1H3,(H,22,23);(H,6,7)
• InChIKey: UUFYBKWZGDTVJW-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155860538) is [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CSC3(C2)CN(C(=O)c2n[nH]c4c2CCC4)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UUFYBKWZGDTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C2HF3O2/c1-13-4-2-5-14(21-13)9-26-15-8-20(27-10-15)11-24(12-20)19(25)18-16-6-3-7-17(16)22-23-18;3-2(4,5)1(6)7/h2,4-5,15H,3,6-12H2,1H3,(H,22,23);(H,6,7).

What are the key properties of [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 498.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).